SID162403656

ID: ALA3186644

Chembl Id: CHEMBL3186644

Max Phase: Preclinical

Molecular Formula: C26H28N4O2

Molecular Weight: 428.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C26H28N4O2/c1-18-7-9-19(10-8-18)24-25-21(20-5-2-3-6-22(20)28-25)17-23(29-24)26(31)27-11-4-12-30-13-15-32-16-14-30/h2-3,5-10,17,28H,4,11-16H2,1H3,(H,27,31)

Standard InChI Key:  AOAIVWHJDSQHEK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3186644

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 428.54

Molecular Weight (Monoisotopic): 428.2212

AlogP: 4.14

#Rotatable Bonds: 6

Polar Surface Area: 70.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.40

CX Basic pKa: 6.95

CX LogP: 3.74

CX LogD: 3.61

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.01

References

1. PubChem BioAssay data set, 

2.  (2018)  Inhibitors of RAD52 Recombination Protein and Methods Using Same, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data